Van Hove singularities and the role of doping in the stabilization, synthesis and superconductivity of HgBa2Can-1CunO2n+2+δ

D. L. Novikov, Arthur J Freeman

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Abstract

The electronic structure and Fermi surface of the recently discovered HgBa2Can-1CunO2n+2+δ superconductors have been determined using the full potential linear muffin-tin orbital method and precise structural information determined with neutrons by Radaelli et al. Whereas for stoichiometric HgBa2CuO4 (Hg-1201) the only band crossing the Fermi energy derived from the CuO antibonding state is half-filled, an additional HgO band that crosses EF exists in the case of HgBa2CaCu2O6 (Hg-1212) and HgBa2Ca2CuO4O8 (Hg-1223). Thus, stoichiometric HgBa2CuO4 is expected to be a Mott insulator with dopants essential for forming the normal metallic state that leads to superconductivity at 95 K, in contrast to two other members of the Hg family that are expected to be "self-doped" to a metallic normal state. As in Hg-1201, the electronic structure is two-dimensional and is dominated by van Hove singularities (vHS's) to which EF is pinned by dopants whose calculated concentration is found to agree well with that determined by Radaelli et al. for Hg-1212 for their maximum Tc = 128 K sample. Finally, predicted doping levels for stabilizing a large volume of the high-Tc Hg-1223 phase - and hence its highest Tc - are made on the basis of pinning E F to the vHS.

Original languageEnglish
Pages (from-to)273-283
Number of pages11
JournalPhysica C: Superconductivity and its Applications
Volume216
Issue number3-4
DOIs
Publication statusPublished - Nov 1 1993

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Superconductivity
trucks
superconductivity
Stabilization
stabilization
Doping (additives)
electronic structure
Electronic structure
synthesis
Fermi surfaces
tin
Fermi surface
Tin
insulators
Fermi level
neutrons
orbitals
Superconducting materials
Neutrons
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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title = "Van Hove singularities and the role of doping in the stabilization, synthesis and superconductivity of HgBa2Can-1CunO2n+2+δ",
abstract = "The electronic structure and Fermi surface of the recently discovered HgBa2Can-1CunO2n+2+δ superconductors have been determined using the full potential linear muffin-tin orbital method and precise structural information determined with neutrons by Radaelli et al. Whereas for stoichiometric HgBa2CuO4 (Hg-1201) the only band crossing the Fermi energy derived from the CuO antibonding state is half-filled, an additional HgO band that crosses EF exists in the case of HgBa2CaCu2O6 (Hg-1212) and HgBa2Ca2CuO4O8 (Hg-1223). Thus, stoichiometric HgBa2CuO4 is expected to be a Mott insulator with dopants essential for forming the normal metallic state that leads to superconductivity at 95 K, in contrast to two other members of the Hg family that are expected to be {"}self-doped{"} to a metallic normal state. As in Hg-1201, the electronic structure is two-dimensional and is dominated by van Hove singularities (vHS's) to which EF is pinned by dopants whose calculated concentration is found to agree well with that determined by Radaelli et al. for Hg-1212 for their maximum Tc = 128 K sample. Finally, predicted doping levels for stabilizing a large volume of the high-Tc Hg-1223 phase - and hence its highest Tc - are made on the basis of pinning E F to the vHS.",
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N2 - The electronic structure and Fermi surface of the recently discovered HgBa2Can-1CunO2n+2+δ superconductors have been determined using the full potential linear muffin-tin orbital method and precise structural information determined with neutrons by Radaelli et al. Whereas for stoichiometric HgBa2CuO4 (Hg-1201) the only band crossing the Fermi energy derived from the CuO antibonding state is half-filled, an additional HgO band that crosses EF exists in the case of HgBa2CaCu2O6 (Hg-1212) and HgBa2Ca2CuO4O8 (Hg-1223). Thus, stoichiometric HgBa2CuO4 is expected to be a Mott insulator with dopants essential for forming the normal metallic state that leads to superconductivity at 95 K, in contrast to two other members of the Hg family that are expected to be "self-doped" to a metallic normal state. As in Hg-1201, the electronic structure is two-dimensional and is dominated by van Hove singularities (vHS's) to which EF is pinned by dopants whose calculated concentration is found to agree well with that determined by Radaelli et al. for Hg-1212 for their maximum Tc = 128 K sample. Finally, predicted doping levels for stabilizing a large volume of the high-Tc Hg-1223 phase - and hence its highest Tc - are made on the basis of pinning E F to the vHS.

AB - The electronic structure and Fermi surface of the recently discovered HgBa2Can-1CunO2n+2+δ superconductors have been determined using the full potential linear muffin-tin orbital method and precise structural information determined with neutrons by Radaelli et al. Whereas for stoichiometric HgBa2CuO4 (Hg-1201) the only band crossing the Fermi energy derived from the CuO antibonding state is half-filled, an additional HgO band that crosses EF exists in the case of HgBa2CaCu2O6 (Hg-1212) and HgBa2Ca2CuO4O8 (Hg-1223). Thus, stoichiometric HgBa2CuO4 is expected to be a Mott insulator with dopants essential for forming the normal metallic state that leads to superconductivity at 95 K, in contrast to two other members of the Hg family that are expected to be "self-doped" to a metallic normal state. As in Hg-1201, the electronic structure is two-dimensional and is dominated by van Hove singularities (vHS's) to which EF is pinned by dopants whose calculated concentration is found to agree well with that determined by Radaelli et al. for Hg-1212 for their maximum Tc = 128 K sample. Finally, predicted doping levels for stabilizing a large volume of the high-Tc Hg-1223 phase - and hence its highest Tc - are made on the basis of pinning E F to the vHS.

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